element(s): ['O', 'Si'] AFLOW prototype label: A2B_mP12_7_4a_2a Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.2961', '0.98950211', '1.9382696', '120.3224', '0.66434967', '0.28960781', '0.4282055', '0.33782167', '0.31314343', '0.60853798', '0.86224246', '0.21007071', '0.11602385', '0.0063323049', '0.24773648', '0.83575737', '0.98277966', '0.44807756', '0.9954746', '0.69910424', '0.14268027', '0.62081069'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.80793867 0.28960781 0.23614417] [0.12074571 0.31314343 0.72928369] [0.63019476 0.21007071 0.74621861] [0.33481756 0.24773648 0.17057493] [0.99183046 0.44807756 0.98730506] [0.45748286 0.14268027 0.07829355]] spacegroup = 7 cell = [[7.1884, 0, 0], [0, 4.251, 0], [-7.2434886474401, 0, 4.2957577287839]] ========================================= Step Time Energy fmax BFGS: 0 22:38:02 -69.976625 13.6156 BFGS: 1 22:38:02 -72.631185 11.7019 BFGS: 2 22:38:02 -73.874469 4.5518 BFGS: 3 22:38:02 -74.528114 4.3688 BFGS: 4 22:38:02 -75.101792 3.9005 BFGS: 5 22:38:02 -75.561672 3.1168 BFGS: 6 22:38:02 -75.899223 2.0734 BFGS: 7 22:38:02 -76.097082 0.8379 BFGS: 8 22:38:02 -76.165303 0.6245 BFGS: 9 22:38:02 -76.191483 0.5740 BFGS: 10 22:38:02 -76.282686 0.4319 BFGS: 11 22:38:02 -76.344252 0.4978 BFGS: 12 22:38:02 -76.385936 0.7066 BFGS: 13 22:38:02 -76.422373 0.8532 BFGS: 14 22:38:02 -76.461132 0.7225 BFGS: 15 22:38:02 -76.491232 0.4925 BFGS: 16 22:38:02 -76.503233 0.2738 BFGS: 17 22:38:02 -76.508985 0.1935 BFGS: 18 22:38:02 -76.514766 0.2161 BFGS: 19 22:38:02 -76.521675 0.3062 BFGS: 20 22:38:02 -76.529453 0.4518 BFGS: 21 22:38:02 -76.538633 0.4829 BFGS: 22 22:38:02 -76.549646 0.4793 BFGS: 23 22:38:02 -76.561294 0.4109 BFGS: 24 22:38:02 -76.573331 0.3396 BFGS: 25 22:38:02 -76.585103 0.3033 BFGS: 26 22:38:02 -76.596208 0.2588 BFGS: 27 22:38:02 -76.606323 0.2613 BFGS: 28 22:38:02 -76.615330 0.2560 BFGS: 29 22:38:02 -76.623219 0.2432 BFGS: 30 22:38:02 -76.630052 0.2227 BFGS: 31 22:38:02 -76.635923 0.1942 BFGS: 32 22:38:02 -76.640954 0.1575 BFGS: 33 22:38:02 -76.645176 0.1517 BFGS: 34 22:38:02 -76.648825 0.1737 BFGS: 35 22:38:02 -76.652336 0.1836 BFGS: 36 22:38:02 -76.655700 0.1611 BFGS: 37 22:38:02 -76.659836 0.1153 BFGS: 38 22:38:02 -76.662743 0.1029 BFGS: 39 22:38:02 -76.664085 0.0922 BFGS: 40 22:38:02 -76.665182 0.0717 BFGS: 41 22:38:02 -76.666453 0.0443 BFGS: 42 22:38:02 -76.667160 0.0365 BFGS: 43 22:38:02 -76.667474 0.0430 BFGS: 44 22:38:02 -76.667661 0.0434 BFGS: 45 22:38:02 -76.668002 0.0396 BFGS: 46 22:38:02 -76.668522 0.0447 BFGS: 47 22:38:02 -76.669120 0.0594 BFGS: 48 22:38:02 -76.669535 0.0438 BFGS: 49 22:38:02 -76.669754 0.0286 BFGS: 50 22:38:02 -76.669863 0.0194 BFGS: 51 22:38:02 -76.669931 0.0205 BFGS: 52 22:38:02 -76.669978 0.0226 BFGS: 53 22:38:02 -76.670027 0.0238 BFGS: 54 22:38:02 -76.670111 0.0258 BFGS: 55 22:38:02 -76.670274 0.0324 BFGS: 56 22:38:02 -76.670551 0.0451 BFGS: 57 22:38:02 -76.670873 0.0443 BFGS: 58 22:38:02 -76.671091 0.0276 BFGS: 59 22:38:02 -76.671193 0.0192 BFGS: 60 22:38:02 -76.671269 0.0288 BFGS: 61 22:38:02 -76.671385 0.0351 BFGS: 62 22:38:02 -76.671538 0.0305 BFGS: 63 22:38:02 -76.671665 0.0231 BFGS: 64 22:38:02 -76.671721 0.0157 BFGS: 65 22:38:02 -76.671744 0.0134 BFGS: 66 22:38:02 -76.671768 0.0127 BFGS: 67 22:38:02 -76.671801 0.0112 BFGS: 68 22:38:02 -76.671831 0.0070 BFGS: 69 22:38:02 -76.671843 0.0029 BFGS: 70 22:38:02 -76.671845 0.0021 BFGS: 71 22:38:02 -76.671846 0.0021 BFGS: 72 22:38:02 -76.671847 0.0021 BFGS: 73 22:38:02 -76.671848 0.0023 BFGS: 74 22:38:02 -76.671853 0.0025 BFGS: 75 22:38:02 -76.671860 0.0032 BFGS: 76 22:38:02 -76.671871 0.0031 BFGS: 77 22:38:02 -76.671878 0.0026 BFGS: 78 22:38:02 -76.671879 0.0030 BFGS: 79 22:38:02 -76.671880 0.0030 BFGS: 80 22:38:02 -76.671880 0.0030 BFGS: 81 22:38:02 -76.671882 0.0030 BFGS: 82 22:38:02 -76.671884 0.0028 BFGS: 83 22:38:02 -76.671891 0.0033 BFGS: 84 22:38:02 -76.671904 0.0043 BFGS: 85 22:38:02 -76.671920 0.0041 BFGS: 86 22:38:02 -76.671931 0.0020 BFGS: 87 22:38:02 -76.671934 0.0005 BFGS: 88 22:38:02 -76.671934 0.0000 BFGS: 89 22:38:02 -76.671934 0.0000 BFGS: 90 22:38:02 -76.671934 0.0000 BFGS: 91 22:38:02 -76.671934 0.0000 BFGS: 92 22:38:02 -76.671934 0.0000 BFGS: 93 22:38:02 -76.671934 0.0000 BFGS: 94 22:38:02 -76.671934 0.0000 Minimization converged after 94 steps. Maximum force component: 8.993971289950053e-09 eV/Angstrom Maximum stress component: 6.438488499918339e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0.75606765 0.34664604 0.24472288] [0.75606765 0.65335396 0.74472288] [0.15147821 0.30266234 0.72803738] [0.15147821 0.69733766 0.22803738] [0.6598771 0.19137465 0.75630771] [0.6598771 0.80862535 0.25630771] [0.31219909 0.23255777 0.13679885] [0.31219909 0.76744223 0.63679885] [0.02249763 0.39704303 0.01774148] [0.02249763 0.60295697 0.51774148] [0.44089033 0.14118784 0.06421172] [0.44089033 0.85881216 0.56421172]] cellpar = Cell([[7.849971536233831, 1.3092251773177893e-18, 0.28317568583173014], [1.0106808901148009e-18, 4.243326871086183, -1.8291604192320935e-19], [-7.748100699081252, -1.587148873738984e-18, 4.154705853340577]]) forces = [[-4.20050841e-09 -5.56588331e-10 6.51262627e-10] [-4.20050841e-09 5.56588331e-10 6.51262627e-10] [ 1.13823942e-09 5.04838893e-10 1.30969291e-10] [ 1.13823942e-09 -5.04838893e-10 1.30969291e-10] [-2.33734124e-09 -3.08316372e-10 -2.09999929e-09] [-2.33734124e-09 3.08316372e-10 -2.09999929e-09] [ 3.24148615e-09 -3.17507417e-09 2.48224210e-09] [ 3.24148615e-09 3.17507417e-09 2.48224210e-09] [ 5.16237247e-10 1.91122657e-09 -8.99397129e-09] [ 5.16237247e-10 -1.91122657e-09 -8.99397129e-09] [ 1.64188861e-09 1.59382685e-09 7.82949530e-09] [ 1.64188861e-09 -1.59382685e-09 7.82949530e-09]] stress = [ 5.19952109e-11 6.43848850e-11 -1.20408271e-11 1.97959518e-27 4.91814970e-11 -8.12964019e-27] energy per atom = -6.389327837189634 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0